Molecules (Basel, Switzerland)
Feb 13, 2024
The rank ordering of ligands remains one of the most attractive challenges in drug discovery. While physics-based in silico binding affinity methods dominate the field, they still have problems, which largely revolve around forcefield accuracy and sa...
Molecules (Basel, Switzerland)
Jan 23, 2024
Tea infusions are the most consumed beverages in the world after water; their pleasant yet peculiar flavor profile drives consumer choice and acceptance and becomes a fundamental benchmark for the industry. Any qualification method capable of objecti...
Molecules (Basel, Switzerland)
Dec 10, 2023
Mechanochemical treatment of various organic molecules is an emerging technology of green processes in biofuel, fine chemicals, or food production. Many biopolymers are involved in isolating, derivating, or modifying molecules of natural origin. Mech...
Molecules (Basel, Switzerland)
Nov 30, 2023
In recent years, the widespread application of artificial intelligence algorithms in protein structure, function prediction, and de novo protein design has significantly accelerated the process of intelligent protein design and led to many noteworthy...
Molecules (Basel, Switzerland)
Nov 1, 2023
The lymphocyte-specific protein tyrosine kinase (LCK) is a critical target in leukemia treatment. However, potential off-target interactions involving LCK can lead to unintended consequences. This underscores the importance of accurately predicting t...
Molecules (Basel, Switzerland)
Nov 1, 2023
Traditional Chinese medicine (TCM) possesses unique advantages in the management of blood glucose and lipids. However, there is still a significant gap in the exploration of its pharmacologically active components. Integrated strategies encompassing ...
Molecules (Basel, Switzerland)
Nov 1, 2023
Nuclear magnetic resonance (NMR) is a crucial technique for analyzing mixtures consisting of small molecules, providing non-destructive, fast, reproducible, and unbiased benefits. However, it is challenging to perform mixture identification because o...
Molecules (Basel, Switzerland)
Oct 19, 2023
In eukaryotic cells, membrane proteins play a crucial role. They fall into three categories: intrinsic proteins, extrinsic proteins, and proteins that are essential to the human genome (30% of which is devoted to encoding them). Hydrophobic interacti...
Molecules (Basel, Switzerland)
Oct 12, 2023
Protein structure prediction represents a significant challenge in the field of bioinformatics, with the prediction of protein structures using backbone dihedral angles recently achieving significant progress due to the rise of deep neural network re...
Molecules (Basel, Switzerland)
Aug 8, 2023
With the advancement of computer technology, machine learning-based artificial intelligence technology has been increasingly integrated and applied in the fields of medicine, biology, and pharmacy, thereby facilitating their development. Transporters...